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Commit Graph

598 Commits

Author SHA1 Message Date
5e35df226a Fortran interface 2022-02-27 11:18:26 +01:00
ad86cb7d67 Working on HPC version of AOs 2022-02-25 20:39:20 +01:00
b6a31b8c58 Optimize AOs 2022-02-25 16:30:16 +01:00
ff526a18cb Fix Clang build 2022-02-25 13:57:13 +01:00
1a5b76157b Updated documentation 2022-02-24 19:06:19 +01:00
Gianfranco Abrusci
3bd249176f Merge branch 'jastrow_c' into qmckl_compute_een_rescaled_n 2022-02-22 14:55:55 +01:00
Gianfranco Abrusci
5151f1bd36 Merge branch 'master' into jastrow_c 2022-02-22 14:53:00 +01:00
Gianfranco Abrusci
2427d1b56e working qmckl_compute_een_rescaled_n 2022-02-22 14:52:21 +01:00
d919c53c42 Fix bug in HPC AOs 2022-02-19 19:24:18 +01:00
73399e24ec Fix fortran strings in trexio interface 2022-02-18 01:24:37 +01:00
c93e7828c5 Added qmckl_context_touch for benchmarking 2022-02-17 22:29:53 +01:00
22e281560e Accelerate AOs in HPC 2022-02-17 15:37:57 +01:00
41c0effa10 Accelerated AOs in HPC 2022-02-17 12:36:16 +01:00
7fe73e0104 Fix bug in fast AOs 2022-02-17 01:36:45 +01:00
cc4d0f62f8 Fix CI build 2022-02-16 19:49:05 +01:00
733d941c30 Optimized polynomials 2022-02-16 19:40:14 +01:00
Gianfranco Abrusci
bb2e8384e8 fix reorder of nex function 2022-02-16 18:13:57 +01:00
Gianfranco Abrusci
bf8cec7f3c reordered index in ee_distance_rescaled that makes sense 2022-02-16 18:09:02 +01:00
e90e9a531c Added HPC version of polynomials 2022-02-16 15:14:41 +01:00
Gianfranco Abrusci
05cfd10cc4 completed qmckl_compute_factor_en 2022-02-16 14:14:05 +01:00
7ab099f4f5 Prepare polynomials for HPC 2022-02-16 01:12:42 +01:00
1c681d4d7e Rewrote AOs HPC in C 2022-02-16 00:21:37 +01:00
d83dad53cf OpenMP in HPC version 2022-02-15 16:42:47 +01:00
685b7201fc Accelerated AOs 2022-02-15 00:44:47 +01:00
Gianfranco Abrusci
85e0a6e8e0 Merge branch 'master' into jastrow_c 2022-02-14 12:30:02 +01:00
v1j4y
8ed7a8b672 Added dim to factor_een and factor_een_deriv_e. 2022-02-11 17:35:07 +01:00
v1j4y
e2a678cc5c Cleaned tmp_c and dtmp_c. 2022-02-11 17:31:17 +01:00
v1j4y
2f05df5109 Fixed een_rescaled_n_deriv_e. 2022-02-11 17:30:15 +01:00
v1j4y
367d0ff108 Fixed een_rescaled_n. 2022-02-11 17:19:36 +01:00
v1j4y
cf005084f1 Fixed een_rescaled_e_deriv_d. 2022-02-11 17:06:17 +01:00
v1j4y
a7ec3585a7 reorder indices for een_rescaled_e. 2022-02-11 16:19:31 +01:00
vijay
6e4b7f6722
Merge branch 'master' into reorder_indices_jastrow 2022-02-11 16:13:44 +01:00
bac6bf9cb8 Merge branch 'master' of github.com:TREX-CoE/qmckl 2022-02-11 16:07:37 +01:00
dcb392c0af Swap indices 1..5 with points in AOs/MOs 2022-02-11 16:07:25 +01:00
v1j4y
2c7a1eb2c6 Fix factor_en_deriv_e. 2022-02-11 16:06:19 +01:00
vijay
82c5f54573
Merge branch 'master' into reorder_indices_jastrow 2022-02-11 15:58:56 +01:00
v1j4y
1bb1e1f7d3 Fix bug in calculation of en_distance_rescaled_deriv_e. 2022-02-11 15:50:58 +01:00
v1j4y
f22e2b1d72 Working on factor_en. 2022-02-11 15:45:16 +01:00
v1j4y
19ad64a80b Merge branch 'reorder_indices_jastrow' of https://github.com/v1j4y/qmckl into reorder_indices_jastrow 2022-02-11 15:38:15 +01:00
v1j4y
3348781cc2 Fixed ee_distances_rescaled_deriv_e. 2022-02-11 15:37:55 +01:00
vijay
fdf25fd6fa
Merge branch 'master' into reorder_indices_jastrow 2022-02-11 15:37:27 +01:00
v1j4y
88e2f62d7f Fixed ee_distance_rescaled index order. 2022-02-11 15:36:08 +01:00
v1j4y
71b0bbfaff Fix test for drift. 2022-02-11 15:28:11 +01:00
v1j4y
da3c8c7cf9 Working on ee_distance_deriv_e. 2022-02-11 15:27:18 +01:00
v1j4y
fa535bdcd1 Added size to factor_ee. 2022-02-11 15:17:57 +01:00
vijay
51ee6e58c0
Merge branch 'master' into reorder_indices_jastrow 2022-02-11 15:09:27 +01:00
v1j4y
757d81324a Added size in setters. 2022-02-11 15:09:18 +01:00
v1j4y
8ebcb63610 Bug Fix for icc. Fixes #60. 2022-02-11 14:50:42 +01:00
v1j4y
04624171f0 Added size dimensions to aord, cord, and bord. 2022-02-11 14:45:20 +01:00
Gianfranco Abrusci
cfea5550e9 Merge branch 'master' into jastrow_c 2022-02-10 14:25:16 +01:00
fac03ea53b Accelerate AOs 2022-02-10 00:00:08 +01:00
Gianfranco Abrusci
c3889340eb Merge branch 'master' into jastrow_c 2022-02-09 17:45:37 +01:00
e9f79c144a Merge branch 'master' of github.com:TREX-CoE/qmckl 2022-02-09 14:37:45 +01:00
484c0a7d5c Documentation of Jastrow 2022-02-09 14:37:38 +01:00
Gianfranco Abrusci
2332007a7c fixed qmckl_compute_factor_ee 2022-02-07 13:53:50 +01:00
Gianfranco Abrusci
794ee5fe8c remove generate interface 2022-02-07 12:17:44 +01:00
v1j4y
b8b2997382 Fixed indexing of ee_distance_rescaled. 2022-02-04 17:13:15 +01:00
Gianfranco Abrusci
3a727b7688 c version of compute_asymp_jasb 2022-02-03 18:53:04 +01:00
Gianfranco Abrusci
41960751bf updated gian_helpers to trex master 2022-02-03 18:44:08 +01:00
Gianfranco Abrusci
81d55b4189 ee_distance_rescaled fixed;assert fails due to number mismatch 2022-02-03 18:27:33 +01:00
Gianfranco Abrusci
b0bfb3157c translation completed; error at accessing ee_distance_rescaled 2022-02-03 17:10:31 +01:00
Gianfranco Abrusci
1f31183be4 init compute_factor_ee 2022-02-03 12:11:33 +01:00
Gianfranco Abrusci
6a0c54f48c fixed seg fault: incremented wrong counter 2022-02-03 11:40:54 +01:00
Gianfranco Abrusci
67f80532f9 still failing 2022-02-02 18:21:40 +01:00
Gianfranco Abrusci
f6f346d511 seg fault at qmckl_compute_asymp_jasb 2022-02-02 16:37:26 +01:00
3488455110 Work on Jastrow 2022-01-31 16:47:28 +01:00
v1j4y
158c2afb41 Fixed edits. 2022-01-27 16:38:28 +01:00
v1j4y
e8a7b1a3f6 compute_asymp_jasb started. 2022-01-27 16:35:39 +01:00
0c9a50a681 Introduced points in electron 2022-01-26 17:07:59 +01:00
4b36005ca0 Added vectors and matrices in nucleus 2022-01-23 19:07:27 +01:00
vijay
61e09a7870
Jastrow implementation via dgemm (#57)
* Added chameleon support.

* Started work on tmp_c.

* Added initial implementation of dtmp_c.

* Jastrow een and een_deriv_e can now use tmp_c and dtmp_c.

* Correct indexing. Still testing.

* Fixed a bug in call to provide_dtmp_c.

* Added test for tmp_c.

* Using dtmp_c for een_deriv_e. All tests pass.

* Added final test for dtmp_c. All tests passing. Ready for merge.
2022-01-21 08:52:02 +01:00
18f9f96bcc Added vector/matrix/tensor types in blas 2022-01-20 12:09:08 +01:00
c4635e9296 Added qmckl_point 2022-01-20 01:50:54 +01:00
527b96e3df Merge branch 'master' of github.com:TREX-CoE/qmckl 2022-01-17 16:11:51 +01:00
91946f3ec4 Added size_max to elec_coord 2022-01-17 16:09:41 +01:00
ba0c93d015 Bug in finalization of MO basis 2022-01-17 15:54:21 +01:00
vijay
bb83aa96f4
Bug Fix : Adjugate4 (#56)
* Added chameleon support.

* Fixed bug in adjugate4.

* Better call to adjugate function.

* Removed debug print.
2022-01-12 19:20:18 +01:00
3083bf5e33 Null pointers 2022-01-08 15:42:40 +01:00
28dc3978f4 Fix warnings 2022-01-08 15:36:07 +01:00
31e3ed9c41 Updated QMCkl for TREXIOv2.0 2022-01-06 18:54:31 +01:00
53e2e7bb05 All tests pass without trexio 2022-01-06 02:28:13 +01:00
d248a53ffa Update qmckl_determinant 2022-01-06 01:04:20 +01:00
bd36ed0b48 Update qmckl_blas 2022-01-06 00:51:42 +01:00
5b6404db92 Cleaned AO file 2022-01-05 19:25:51 +01:00
1be1a99529 Documentation of Aos 2022-01-05 15:56:25 +01:00
531c1d4a2d Added size argument to AO functions 2022-01-05 12:26:11 +01:00
ff25969349 Added Lapack for general determinants 2021-12-12 20:02:43 +01:00
60356cdbbb Removed DIR$ 2021-12-12 11:28:57 +01:00
5abcd8c469 Moved the Shermann-Morrison tests out of org-mode 2021-11-25 15:21:44 +01:00
0c2ea40593 configure fixed in other directory 2021-11-17 17:41:21 +01:00
7d4292374f
Merge branch 'master' into add_lds 2021-11-17 14:07:47 +01:00
Francois Coppens
2536c59432 Pass extra LDS parameter to allow for rectangular Slater matrices. 2021-10-29 16:32:12 +02:00
Francois Coppens
65974c50aa Added determinant to Fortran interface 2021-10-29 16:31:54 +02:00
v1j4y
b5c6e1d126 Renamed qmckl_invert to qmckl_adjoint. #41 2021-10-29 08:45:23 +02:00
v1j4y
20b8f2822e Renamed qmckl_invert to qmckl_adjoint. #41 2021-10-29 08:45:14 +02:00
v1j4y
cd0db55f9d Added cutoff for the calculation of PE. #41 2021-10-29 08:44:53 +02:00
v1j4y
ad9ae8daf9 Removed debug print from local energy. #41 2021-10-28 13:00:20 +02:00
v1j4y
1d9d6b0f65 Added getter for determinant of psi. #41 2021-10-27 14:00:04 +02:00
v1j4y
466bd8c171 Added proper indices to drift vector. #41 2021-10-27 00:26:44 +02:00
v1j4y
1a3d37633a Added dimensions to drift vector. #41 2021-10-27 00:23:46 +02:00
v1j4y
1869756ea4 Verified Local energy with QMC=Chem for Be2. #41 2021-10-26 19:13:20 +02:00
v1j4y
a49e9151e5 Added access function for adjoint matrix of determinant. #41 2021-10-25 21:51:27 +02:00
v1j4y
5ea5e83c6c fixed debug comment. #41 2021-10-25 19:25:13 +02:00
v1j4y
a94f446dd0 Removed debug print. #41 2021-10-25 19:12:48 +02:00
v1j4y
3f181fa596 Added dependency for MOs in determinant. #41 2021-10-25 19:11:03 +02:00
v1j4y
e2a9f9d7bb Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41 2021-10-25 18:45:06 +02:00
v1j4y
e80c8d51ed Added AO Normalization in trexio read. #41 2021-10-25 15:29:08 +02:00
v1j4y
a2e420e9a5 fixed blas . #41 2021-10-21 19:49:47 +02:00
v1j4y
9c68623e0e Merge branch 'wf_det_grad_cof' of https://github.com/v1j4y/qmckl into wf_det_grad_cof 2021-10-19 11:37:54 +02:00
v1j4y
b8886fee28 Removed walk_num from local energy mo_vgl. #41 2021-10-19 11:37:46 +02:00
vijay
5824b2f240
Merge branch 'master' into wf_det_grad_cof 2021-10-17 19:43:53 +02:00
d36810ce37 Fix Fortran BLAS && -> .and. 2021-10-17 17:57:15 +02:00
v1j4y
2cca7c00dd All functions look good. Need real tests. #41 2021-10-15 14:38:44 +02:00
v1j4y
4e877810da Initialize local energy. #41 2021-10-15 14:00:36 +02:00
v1j4y
fade372e02 Added missing provider calls for ee_pot and en_pot. #41 2021-10-15 13:48:48 +02:00
v1j4y
4167f2a1c1 Added tests for ee_pot and en_pot. #41 2021-10-15 13:05:50 +02:00
v1j4y
0928f9ea14 Moved en_pot to electron. #41 2021-10-15 12:44:37 +02:00
6d3eb35b7f style for documentation 2021-10-15 12:09:48 +02:00
v1j4y
df6a2ade60 Fixed merge. #41 2021-10-15 10:22:47 +02:00
vijay
5a44ce39c2
Merge branch 'master' into wf_det_grad_cof 2021-10-15 07:57:17 +02:00
7538a879fc Fix documentation 2021-10-14 21:57:28 +02:00
1a713455f8 Fixed DGEMM 2021-10-14 21:53:00 +02:00
284145be65 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-10-14 21:44:02 +02:00
2587a046de Fixed #48 2021-10-14 21:40:14 +02:00
f8e80b2113 Remove unused variables 2021-10-14 18:54:48 +02:00
acb034e88b Remove annoying warning in debug 2021-10-14 18:53:31 +02:00
v1j4y
c3f0348f6a Fixed merge. #41 2021-10-14 17:27:25 +02:00
vijay
07033b9b55
Merge branch 'master' into wf_det_grad_cof 2021-10-14 17:20:23 +02:00
1e8e91b61b Minor changes in mo 2021-10-14 16:45:40 +02:00
86c8187d7e Fix broken builds 2021-10-14 16:32:58 +02:00
c4467abb28 Merge branch 'master' into trexio 2021-10-14 10:52:35 +02:00
4e36bba278 Fixed distcheck with updated trexio 2021-10-14 10:50:51 +02:00
v1j4y
ed5ec3c729 Fixed ctx passing in e_pot. #41 2021-10-13 18:27:04 +02:00
v1j4y
64b30dc10e Added elec date for en_pot. #41 2021-10-13 18:26:45 +02:00
v1j4y
cff6b8a47a Added dimension of en_pot in definition. #41 2021-10-13 18:21:59 +02:00
v1j4y
a6e625016c Added provider to repulsion in e_pot. #41 2021-10-13 18:13:13 +02:00
v1j4y
ca61af7a3d Added providers for ee_pot and en_pot for e_pot. #41 2021-10-13 18:07:15 +02:00
v1j4y
7bf52f0e01 Fixed provider for potential energy. #41 2021-10-13 18:02:28 +02:00
v1j4y
dcc5f09724 Fixed provider for local_energy. #41 2021-10-13 17:56:33 +02:00
v1j4y
ca5c332d85 Fixed initialization of det_adj and det_value matrices. #41 2021-10-13 16:55:12 +02:00
v1j4y
578bc43268 Fix tests for det_inv_matrix. #41 2021-10-13 16:44:19 +02:00
v1j4y
befc1a75fa Fix bug in det_inv_matrix dimension. #41 2021-10-13 16:44:00 +02:00
vijay
19b4f93a0b
Merge branch 'master' into wf_det_grad_cof 2021-10-13 16:18:21 +02:00
Aurélien Delval
3cf86817f4
Fix merge issue with qmckl_ao.org 2021-10-13 15:01:23 +02:00
Aurélien Delval
c84deac647
Merge branch 'master' into master 2021-10-13 14:11:07 +02:00
Pablo de Oliveira Castro
9c2d01b33d
Typo in orgmode table 2021-10-13 13:19:35 +02:00
Pablo Oliveira
1859a2b6d7 Fix indentation 2021-10-13 12:03:18 +02:00
Pablo Oliveira
4f2e8b6d8e Update determinant in the SM+WB splitting versions 2021-10-13 11:55:20 +02:00
Pablo Oliveira
9ca88679f9 Update determinant in Woodbury 3x3 2021-10-13 10:51:42 +02:00
Pablo Oliveira
94e9b13963 Update determinant in Woodbury 2x2 and fix tests 2021-10-13 10:45:54 +02:00
Pablo Oliveira
b05390a273 Update determinant in qmckl_sherman_morrison 2021-10-13 10:31:24 +02:00
6afb78429a Added new test 2021-10-13 10:10:09 +02:00
v1j4y
1efd6183d5 Fixed dimensions in tests. #41 2021-10-12 19:41:44 +02:00
v1j4y
713be68c2b Working on tests for determinant. #41 2021-10-12 18:55:34 +02:00
v1j4y
b53b4afeab Fixed bug in size of mo_index list. #41 2021-10-12 13:21:47 +02:00
v1j4y
2cf5366108 removed fermi_num. #41 2021-10-12 13:08:04 +02:00
v1j4y
8f550ab106 removed print. #41 2021-10-12 12:59:17 +02:00
v1j4y
eff9ed7954 Working on tests for determinants.#41 2021-10-12 12:58:53 +02:00
f43a4ebff8 Reading MOs from TREXIO. Modified MOs API 2021-10-12 00:10:01 +02:00
vijay
f13d45f82f
Merge branch 'master' into master 2021-10-11 23:31:51 +02:00
e620e78938 Basis read from trexio 2021-10-11 23:26:12 +02:00
v1j4y
5a875cbd2e Corrected merge. #41 2021-10-11 23:15:11 +02:00
vijay
db7ceaddba
Merge branch 'master' into wf_det_grad_cof 2021-10-11 23:02:09 +02:00
ecfe58a966 Fixed cppcheck in AOs 2021-10-11 22:53:50 +02:00
713008097a Merge branch 'master' into trexio 2021-10-11 22:43:39 +02:00
v1j4y
7c58d89626 Implemented drift vector. #41 2021-10-11 21:40:54 +02:00
v1j4y
edc6e0a4f6 Added doc for the three energies. #41 2021-10-11 18:48:48 +02:00
v1j4y
1be1317210 Added local energy. #41 2021-10-11 18:39:18 +02:00
v1j4y
131e510291 Removed walk_num from MO dims. #41 2021-10-11 18:32:00 +02:00
v1j4y
faba6a0cdc Bug fix for modims. 2021-10-11 18:27:58 +02:00
97e5392f5f Added 1 function in trexio 2021-10-11 18:15:31 +02:00
v1j4y
5e67d1a0a2 Done potential energy. #41 2021-10-11 17:47:19 +02:00
v1j4y
9d542238e3 Finished KE. #41 2021-10-11 17:37:25 +02:00
5989eaac36 Added some functions for TREXIO basis 2021-10-11 17:35:40 +02:00
15d07b89a4 get functions in AO return error code 2021-10-11 17:35:15 +02:00
v1j4y
9722f09221 Add org file. #41 2021-10-11 16:12:14 +02:00
v1j4y
705af0b084 Working on local energy. #41 2021-10-11 16:06:23 +02:00
v1j4y
2b54d2bdf6 Added sign for V_en term. #41 2021-10-11 14:10:13 +02:00
890e2de57d Merge branch 'master' into trexio 2021-10-11 12:14:15 +02:00
0537b35536 Nucleus in trexio 2021-10-11 12:11:22 +02:00
v1j4y
88178c5efa Added electron and nucleus potential. #41 2021-10-11 11:34:42 +02:00
vijay
ccd179397b
Merge branch 'master' into master 2021-10-11 10:07:59 +02:00
v1j4y
2959281a10 Removed qmckl_blas_func header. #41 2021-10-11 10:04:27 +02:00
vijay
883774dba4
Merge branch 'master' into wf_det_grad_cof 2021-10-11 09:56:29 +02:00
Francois Coppens
cd978e31d7 Repeated fixes for the rest of the kernels.
- Context no longer corrupted due to inconsistent interface
- No longer any need for manual explicit trailing underscore in the function names of the C-source to compensate for the unnecessary C-interface in fortran.
- All tests pass.
2021-10-09 22:23:12 +02:00
Francois Coppens
6437591b66 Fixed
- context (and other variables) passing between C-C. Can now passed by value.
- removed unnecessary Fortran C-interface; trailing underscore in C-function no longer necessary
- renamed C-function and Fortran-interface to C-function from qmckl_sherman_morrison_c_/qmckl_sherman_morrison to qmckl_sherman_morrison/qmckl_sherman_morrison
- removed unneccesary artificial pointer variables in qmckl_sherman_morrison and pass them by value.
2021-10-08 18:03:11 +02:00
v1j4y
3668851412 Improved calculation of MOs with one big dgemm. #41 2021-10-08 00:56:00 +02:00
v1j4y
fe72422918 Added det value and adjoint. #41 2021-10-07 14:13:40 +02:00
v1j4y
d24f268369 Added test for invert. #41 2021-10-07 14:01:40 +02:00
v1j4y
2735b31c12 Added alpha and beta matrices for all quantities. #41 2021-10-07 00:27:01 +02:00
v1j4y
13c9c9f358 Added fortran interface for qmckl_invert. #41 2021-10-07 00:26:35 +02:00
e5feaf9d0d Merge branch 'master' into trexio 2021-10-06 23:44:19 +02:00
af54e7a7dc Checking context in SM 2021-10-06 23:44:06 +02:00
9d67a29122 Read electrons from trexio 2021-10-06 23:34:58 +02:00
v1j4y
00d85528c5 Added alpha and beta det matrices. #41 2021-10-06 17:59:44 +02:00
v1j4y
cf394ce171 Fixed bug in get_det_vgl, now compiles. #41 2021-10-06 17:29:53 +02:00
v1j4y
5a280e877f removed pointer for type variable. #41 2021-10-06 16:49:21 +02:00
vijay
e8be52e59b
Merge branch 'master' into wf_det_grad_cof 2021-10-06 10:39:13 +02:00
v1j4y
86ae704363 Improved doc. #41 2021-10-06 10:38:55 +02:00
71ad7abb7f Fixed #40 2021-10-06 10:35:43 +02:00